ICCAS OpenIR
The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine
Lin, Chih-Kai1,2; Niu, Yingli1; Zhu, Chaoyuan1; Shuai, Zhigang3,4; Lin, Sheng Hsien1,2
2011-11-04
Source PublicationCHEMISTRY-AN ASIAN JOURNAL
ISSN1861-4728
Volume6Issue:11Pages:2977-2985
AbstractThe geometric, energetic, and spectroscopic properties of the ground state and the lowest four singlet excited states of pyrazine have been studied by using DFT/TD-DFT, CASSCF, CASPT2, and related quantum chemical calculations. The second singlet n pi* state, (1)A(u), which is conventionally regarded dark due to the dipole-forbidden (1)A(u) <- (1)A(g) transition, has been investigated in detail. Our new simulation has shown that the state could be visible in the absorption spectrum by intensity borrowing from neighboring n pi* B-1(3u) and pi pi* B-1(2u) states through vibronic coupling. The scans on potential-energy surfaces further indicated that the (1)A(u) state intersects with the B-1(2u) states near the equilibrium of the latter, thus implying its participation in the ultrafast relaxation process.
KeywordAbsorption Pyrazines Quantum Chemistry Excited States Vibronic Coupling
DOI10.1002/asia.201100472
Indexed BySCI
Language英语
WOS IDWOS:000297420200018
PublisherWILEY-BLACKWELL
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73938
Collection中国科学院化学研究所
Corresponding AuthorLin, Chih-Kai
Affiliation1.Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan
3.Tsinghua Univ, Dept Chem, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
4.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Lin, Chih-Kai,Niu, Yingli,Zhu, Chaoyuan,et al. The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine[J]. CHEMISTRY-AN ASIAN JOURNAL,2011,6(11):2977-2985.
APA Lin, Chih-Kai,Niu, Yingli,Zhu, Chaoyuan,Shuai, Zhigang,&Lin, Sheng Hsien.(2011).The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine.CHEMISTRY-AN ASIAN JOURNAL,6(11),2977-2985.
MLA Lin, Chih-Kai,et al."The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine".CHEMISTRY-AN ASIAN JOURNAL 6.11(2011):2977-2985.
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